N-methyl-2-(3,4,6,7-tetramethoxyphenanthren-1-yl)ethanamine
| Internal ID | 68fffded-0de3-4741-be5a-703e6f7bbb12 |
| Taxonomy | Alkaloids and derivatives > 6,6a-secoaporphines |
| IUPAC Name | N-methyl-2-(3,4,6,7-tetramethoxyphenanthren-1-yl)ethanamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25NO4/c1-22-9-8-14-11-19(25-4)21(26-5)20-15(14)7-6-13-10-17(23-2)18(24-3)12-16(13)20/h6-7,10-12,22H,8-9H2,1-5H3 |
| InChI Key | QGNLUOSBJAGYFF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H25NO4 |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 49.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL4971418 |
| BBL036436 |
| STL558996 |
| AKOS037516165 |
| 1-(2-methylaminoethyl)-3,4,6,7-tetramethoxyphenanthrene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.9103 | 91.03% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5394 | 53.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9128 | 91.28% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9063 | 90.63% |
| P-glycoprotein inhibitior | + | 0.6836 | 68.36% |
| P-glycoprotein substrate | + | 0.7196 | 71.96% |
| CYP3A4 substrate | + | 0.5225 | 52.25% |
| CYP2C9 substrate | - | 0.5742 | 57.42% |
| CYP2D6 substrate | + | 0.8048 | 80.48% |
| CYP3A4 inhibition | - | 0.5586 | 55.86% |
| CYP2C9 inhibition | - | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.8630 | 86.30% |
| CYP2D6 inhibition | - | 0.5552 | 55.52% |
| CYP1A2 inhibition | + | 0.5612 | 56.12% |
| CYP2C8 inhibition | + | 0.7904 | 79.04% |
| CYP inhibitory promiscuity | - | 0.8275 | 82.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7128 | 71.28% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8813 | 88.13% |
| Skin irritation | - | 0.6324 | 63.24% |
| Skin corrosion | - | 0.8938 | 89.38% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8265 | 82.65% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9013 | 90.13% |
| Acute Oral Toxicity (c) | III | 0.4560 | 45.60% |
| Estrogen receptor binding | + | 0.8895 | 88.95% |
| Androgen receptor binding | + | 0.6559 | 65.59% |
| Thyroid receptor binding | + | 0.8402 | 84.02% |
| Glucocorticoid receptor binding | + | 0.8245 | 82.45% |
| Aromatase binding | + | 0.6141 | 61.41% |
| PPAR gamma | + | 0.6556 | 65.56% |
| Honey bee toxicity | - | 0.8474 | 84.74% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7909 | 79.09% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 95.22% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.64% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.86% | 94.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 89.74% | 95.39% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.68% | 96.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 88.65% | 92.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.82% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.21% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.48% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.48% | 90.20% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.35% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.78% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.60% | 95.83% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.63% | 91.79% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 81.47% | 94.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.03% | 98.95% |
| CHEMBL5014 | O43353 | Serine/threonine-protein kinase RIPK2 | 80.26% | 86.79% |
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